GENERAL INFO

Title: 000220271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.589898540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5898 3.8028 -0.9061 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7597 -68.9955 -69.3602 7.4405 1.4990 -0.7332

JOB |

Energies

Energy Value Units
SCF Done: -519.589867653 Eh
Zero-point correction 0.243840 Eh
Thermal correction to Energy 0.257791 Eh
Thermal correction to Enthalpy 0.258735 Eh
Thermal correction to Gibbs Free Energy 0.201658 Eh
Sum of electronic and zero-point Energies -519.346027 Eh
Sum of electronic and thermal Energies -519.332077 Eh
Sum of electronic and thermal Enthalpies -519.331133 Eh
Sum of electronic and thermal Free Energies -519.388209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5862 -3.8634 0.6174 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8642 -69.1216 -69.4529 -7.4776 -2.0807 -0.7166

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